| Popis: |
Free-atom-to-metal shifts of several lanthanide core electron binding energies were calculated. The shifts were obtained directly from relativistic Hartree-Fock calculations of the individual atomic and solid state binding energies. Results for the 2p, 3d, 4f, 5s and 5p levels are reported here. A marked dependence on the core state quantum numbers is apparent in the shifts derived for the elements praseodymium to samarium and terbium to thulium which undergo a valence change on formation of the metal. A single shift characterizing all core levels of a given element cannot be assumed therefore when a configuration change involving the 4f states occurs on solid formation. |
